Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements
Reverse Monte Carlo simulations have been carried out to provide molecular-level detail on the structures of three different lipid and surfactant monolayers of particular relevance in the design and development of drugs and drug delivery systems. The simulations were performed using the SURFISS prog...
| Main Authors: | , , , , , |
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| Format: | Conference item |
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2000
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| _version_ | 1797098160686891008 |
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| author | Barlow, D Muslim, A Webster, J Penfold, J Hollinshead, C Lawrence, M |
| author_facet | Barlow, D Muslim, A Webster, J Penfold, J Hollinshead, C Lawrence, M |
| author_sort | Barlow, D |
| collection | OXFORD |
| description | Reverse Monte Carlo simulations have been carried out to provide molecular-level detail on the structures of three different lipid and surfactant monolayers of particular relevance in the design and development of drugs and drug delivery systems. The simulations were performed using the SURFISS program, with the orientations and conformations of the molecules in the monolayers optimised iteratively using constraints furnished from neutron reflectance-derived volume fraction profile data. The three systems modelled involve the monolayers formed at the air/water interface by the synthetic surfactants N,N-dimethyldodecylamine-N-oxide and 1,2-di-O-octadecyl-rac-glyceryl-3-(ω-methoxydodecaoxyethylene) and the self-assembled layer of dimyristoylphosphatidylcholine adsorbed onto silicon hydrophobized by treatment with octadecyltrichlorosilane. |
| first_indexed | 2024-03-07T05:05:37Z |
| format | Conference item |
| id | oxford-uuid:d9ceb9fd-6a24-4a5b-93e1-f76cc3854cda |
| institution | University of Oxford |
| last_indexed | 2024-03-07T05:05:37Z |
| publishDate | 2000 |
| record_format | dspace |
| spelling | oxford-uuid:d9ceb9fd-6a24-4a5b-93e1-f76cc3854cda2022-03-27T08:58:38ZMolecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurementsConference itemhttp://purl.org/coar/resource_type/c_5794uuid:d9ceb9fd-6a24-4a5b-93e1-f76cc3854cdaSymplectic Elements at Oxford2000Barlow, DMuslim, AWebster, JPenfold, JHollinshead, CLawrence, MReverse Monte Carlo simulations have been carried out to provide molecular-level detail on the structures of three different lipid and surfactant monolayers of particular relevance in the design and development of drugs and drug delivery systems. The simulations were performed using the SURFISS program, with the orientations and conformations of the molecules in the monolayers optimised iteratively using constraints furnished from neutron reflectance-derived volume fraction profile data. The three systems modelled involve the monolayers formed at the air/water interface by the synthetic surfactants N,N-dimethyldodecylamine-N-oxide and 1,2-di-O-octadecyl-rac-glyceryl-3-(ω-methoxydodecaoxyethylene) and the self-assembled layer of dimyristoylphosphatidylcholine adsorbed onto silicon hydrophobized by treatment with octadecyltrichlorosilane. |
| spellingShingle | Barlow, D Muslim, A Webster, J Penfold, J Hollinshead, C Lawrence, M Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements |
| title | Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements |
| title_full | Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements |
| title_fullStr | Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements |
| title_full_unstemmed | Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements |
| title_short | Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements |
| title_sort | molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements |
| work_keys_str_mv | AT barlowd molecularmodellingofsurfactantmonolayersunderconstraintsderivedfromneutronreflectancemeasurements AT muslima molecularmodellingofsurfactantmonolayersunderconstraintsderivedfromneutronreflectancemeasurements AT websterj molecularmodellingofsurfactantmonolayersunderconstraintsderivedfromneutronreflectancemeasurements AT penfoldj molecularmodellingofsurfactantmonolayersunderconstraintsderivedfromneutronreflectancemeasurements AT hollinsheadc molecularmodellingofsurfactantmonolayersunderconstraintsderivedfromneutronreflectancemeasurements AT lawrencem molecularmodellingofsurfactantmonolayersunderconstraintsderivedfromneutronreflectancemeasurements |